5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 497902
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H21N5O3/c1-16-7-8-19(13-24-16)29-15-20-11-21(26-30-20)22(28)23-10-9-17-12-25-27(14-17)18-5-3-2-4-6-18/h2-8,11-14H,9-10,15H2,1H3,(H,23,28)
• InChIKey: GIMLQWSPZHJRPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.17652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0886593
• LogD (pH = 7.4): 2.2939675
• Log P: 2.2974114
• 摩尔折射率: 112.2203 cm^3
• 极化性: 42.489742 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.55
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8